2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane

C19H22BrNO6 — CID 69402341

IUPAC2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
SMILESCC(=O)Oc1ccc(NCCOc2ccc(Br)cc2)cc1C(=O)O.COC
InChIInChI=1S/C17H16BrNO5.C2H6O/c1-11(20)24-16-7-4-13(10-15(16)17(21)22)19-8-9-23-14-5-2-12(18)3-6-14;1-3-2/h2-7,10,19H,8-9H2,1H3,(H,21,22);1-2H3
InChIKeyYBWMUPWVSVPDPI-UHFFFAOYSA-N
MW440.29 g/mol
LogP3.83
Rot. Bonds7

About 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane

2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane (PubChem CID 69402341) has the molecular formula C19H22BrNO6 and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane.

Molecular Properties

Compound Name2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
PubChem CID69402341
Molecular FormulaC19H22BrNO6
Molecular Weight440.29 g/mol
Exact Mass439.06
IUPAC Name2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
SMILESCC(=O)Oc1ccc(NCCOc2ccc(Br)cc2)cc1C(=O)O.COC
InChIInChI=1S/C17H16BrNO5.C2H6O/c1-11(20)24-16-7-4-13(10-15(16)17(21)22)19-8-9-23-14-5-2-12(18)3-6-14;1-3-2/h2-7,10,19H,8-9H2,1H3,(H,21,22);1-2H3
InChIKeyYBWMUPWVSVPDPI-UHFFFAOYSA-N
XLogP3.83
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
CID 69401994
methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
CID 142685265
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
CID 69402138
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945
3-(4-bromoanilino)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 109031057
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
CID 60680640
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
CID 142683921
2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane
CID 69402000

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane?
The IUPAC name of 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane (CID 69402341) is 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane.
What is the SMILES notation for 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane?
The canonical SMILES for 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane is CC(=O)Oc1ccc(NCCOc2ccc(Br)cc2)cc1C(=O)O.COC.
What is the InChIKey of 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane?
The InChIKey is YBWMUPWVSVPDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5.C2H6O/c1-11(20)24-16-7-4-13(10-15(16)17(21)22)19-8-9-23-14-5-2-12(18)3-6-14;1-3-2/h2-7,10,19H,8-9H2,1H3,(H,21,22);1-2H3.
What are the key properties of 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane?
2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane has a molecular weight of 440.29 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane is sourced from PubChem (CID 69402341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).